2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine

C17H29N3O2 — CID 111005039

IUPAC2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCCCOCC)NCCOc1ccccc1
InChIInChI=1S/C17H29N3O2/c1-3-18-17(19-12-8-9-14-21-4-2)20-13-15-22-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H2,18,19,20)
InChIKeyVMLIMVOSVLZDJJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.44
Rot. Bonds11

About 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine

2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111005039) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
PubChem CID111005039
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCCCOCC)NCCOc1ccccc1
InChIInChI=1S/C17H29N3O2/c1-3-18-17(19-12-8-9-14-21-4-2)20-13-15-22-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H2,18,19,20)
InChIKeyVMLIMVOSVLZDJJ-UHFFFAOYSA-N
XLogP2.44
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111945189
1-[2-(3-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944851
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111945973
1-amino-3-(3-ethoxypropyl)-2-(3-phenoxypropyl)guanidine
CID 116513377
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944767

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine (CID 111005039) is 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine is CCN/C(=N\CCCCOCC)NCCOc1ccccc1.
What is the InChIKey of 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is VMLIMVOSVLZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-3-18-17(19-12-8-9-14-21-4-2)20-13-15-22-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine?
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 307.44 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111005039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).